3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide

• ChemBase编号: 371636
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H26N4O3/c1-28-19-9-6-17(7-10-19)8-12-21-25-26-22(29-21)13-11-20(27)24-15-3-5-18-4-2-14-23-16-18/h2,4,6-7,9-10,14,16H,3,5,8,11-13,15H2,1H3,(H,24,27)
• InChIKey: LSHKQXSQJMCTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.933194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7112232
• LogD (pH = 7.4): 1.8023479
• Log P: 1.803679
• 摩尔折射率: 111.075 cm^3
• 极化性: 42.035007 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -5.01
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 10